4-(cyclopropylsulfamoyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide

C20H28N4O3S2 — CID 46551104

IUPAC4-(cyclopropylsulfamoyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCCCCCCc1nnc(NC(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)s1
InChIInChI=1S/C20H28N4O3S2/c1-2-3-4-5-6-7-8-18-22-23-20(28-18)21-19(25)15-9-13-17(14-10-15)29(26,27)24-16-11-12-16/h9-10,13-14,16,24H,2-8,11-12H2,1H3,(H,21,23,25)
InChIKeyKDPIDDFEBLBJHY-UHFFFAOYSA-N
MW436.60 g/mol
LogP4.13
Rot. Bonds12

About 4-(cyclopropylsulfamoyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide

4-(cyclopropylsulfamoyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 46551104) has the molecular formula C20H28N4O3S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 4-(cyclopropylsulfamoyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-(cyclopropylsulfamoyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID46551104
Molecular FormulaC20H28N4O3S2
Molecular Weight436.60 g/mol
Exact Mass436.16
IUPAC Name4-(cyclopropylsulfamoyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCCCCCCc1nnc(NC(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)s1
InChIInChI=1S/C20H28N4O3S2/c1-2-3-4-5-6-7-8-18-22-23-20(28-18)21-19(25)15-9-13-17(14-10-15)29(26,27)24-16-11-12-16/h9-10,13-14,16,24H,2-8,11-12H2,1H3,(H,21,23,25)
InChIKeyKDPIDDFEBLBJHY-UHFFFAOYSA-N
XLogP4.13
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(difluoromethylsulfonyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8839573
4-(methanesulfonamido)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 46550915
4-nitro-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3099853
4-methoxy-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3099855
N-(5-propyl-1,3,4-thiadiazol-2-yl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 55540564
4-butoxy-N-(5-butyl-1,3,4-thiadiazol-2-yl)benzamide
CID 31038665
3,4-dimethoxy-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 46551224
4-piperidin-1-ylsulfonyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 9109809
4-(azepan-1-ylsulfonyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 9109823
3-(butylsulfamoyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide
CID 17226832
2-methyl-5-methylsulfonyl-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 55551181
N-(5-pentadecyl-1,3,4-thiadiazol-2-yl)acetamide
CID 5080643

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylsulfamoyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-(cyclopropylsulfamoyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide (CID 46551104) is 4-(cyclopropylsulfamoyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-(cyclopropylsulfamoyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-(cyclopropylsulfamoyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide is CCCCCCCCc1nnc(NC(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)s1.
What is the InChIKey of 4-(cyclopropylsulfamoyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is KDPIDDFEBLBJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S2/c1-2-3-4-5-6-7-8-18-22-23-20(28-18)21-19(25)15-9-13-17(14-10-15)29(26,27)24-16-11-12-16/h9-10,13-14,16,24H,2-8,11-12H2,1H3,(H,21,23,25).
What are the key properties of 4-(cyclopropylsulfamoyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide?
4-(cyclopropylsulfamoyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 436.60 g/mol, XLogP of 4.13, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylsulfamoyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 46551104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).